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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HSEh1PBE/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HSEh1PBE/CEP-31G
 hartrees
Energy at 0K-13.638048
Energy at 298.15K-13.641209
HF Energy-13.638048
Nuclear repulsion energy19.181057
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3195 3195 0.00      
2 Ag 1704 1704 0.00      
3 Ag 1380 1380 0.00      
4 Au 1044 1044 0.00      
5 B1u 3168 3168 25.87      
6 B1u 1469 1469 14.87      
7 B2g 976 976 0.00      
8 B2u 3299 3299 74.09      
9 B2u 823 823 4.26      
10 B3g 3252 3252 0.00      
11 B3g 1201 1201 0.00      
12 B3u 987 987 192.37      

Unscaled Zero Point Vibrational Energy (zpe) 11248.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11248.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/CEP-31G
ABC
4.79732 0.95850 0.79888

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/CEP-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.684
C2 0.000 0.000 -0.684
H3 0.000 0.934 1.256
H4 0.000 -0.934 1.256
H5 0.000 -0.934 -1.256
H6 0.000 0.934 -1.256

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36801.09491.09492.15292.1529
C21.36802.15292.15291.09491.0949
H31.09492.15291.86733.13002.5120
H41.09492.15291.86732.51203.1300
H52.15291.09493.13002.51201.8673
H62.15291.09492.51203.13001.8673

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.494 C1 C2 H6 121.494
C2 C1 H3 121.494 C2 C1 H4 121.494
H3 C1 H4 117.012 H5 C2 H6 117.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.362      
2 C -0.362      
3 H 0.181      
4 H 0.181      
5 H 0.181      
6 H 0.181      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.684 0.000 0.000
y 0.000 -11.758 0.000
z 0.000 0.000 -11.848
Traceless
 xyz
x -3.881 0.000 0.000
y 0.000 2.008 0.000
z 0.000 0.000 1.873
Polar
3z2-r23.746
x2-y2-3.926
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.495 0.000 0.000
y 0.000 2.468 0.000
z 0.000 0.000 4.891


<r2> (average value of r2) Å2
<r2> 21.719
(<r2>)1/2 4.660